[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate

C16H24N2O5 — CID 87961446

IUPAC[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate
SMILESC#CC1CC(OC(=O)N2CCOCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O5/c1-5-12-10-13(11-18(12)15(20)23-16(2,3)4)22-14(19)17-6-8-21-9-7-17/h1,12-13H,6-11H2,2-4H3
InChIKeyWOWPRDAEPCYJIP-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.47
Rot. Bonds1

About [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate

[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 87961446) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate
PubChem CID87961446
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate
SMILESC#CC1CC(OC(=O)N2CCOCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O5/c1-5-12-10-13(11-18(12)15(20)23-16(2,3)4)22-14(19)17-6-8-21-9-7-17/h1,12-13H,6-11H2,2-4H3
InChIKeyWOWPRDAEPCYJIP-UHFFFAOYSA-N
XLogP1.47
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
tert-butyl (2S,4R)-4-hydroxy-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 685563
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl 3-(1-aminohex-5-ynyl)morpholine-4-carboxylate
CID 103554376
tert-butyl 4-(aminomethyl)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 67582262
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(morpholine-4-carbonyl)piperazine-1-carboxylic acid
CID 90964695
tert-butyl 4-(2-ethynylcyclopropyl)piperidine-1-carboxylate
CID 123239181
2,3-dimethylbutan-2-yl 2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 123267538
tert-butyl 3-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl 4-cyclopropyl-3-ethynylpiperazine-1-carboxylate
CID 170903615
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 77303344

Frequently Asked Questions

What is the IUPAC name of [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The IUPAC name of [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 87961446) is [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate.
What is the SMILES notation for [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate is C#CC1CC(OC(=O)N2CCOCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The InChIKey is WOWPRDAEPCYJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-12-10-13(11-18(12)15(20)23-16(2,3)4)22-14(19)17-6-8-21-9-7-17/h1,12-13H,6-11H2,2-4H3.
What are the key properties of [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
[5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 87961446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).